COMPND HMDB0000656 HETATM 1 N1 UNL 1 5.845 1.546 1.865 1.00 0.00 N HETATM 2 C1 UNL 1 5.230 0.262 1.848 1.00 0.00 C HETATM 3 C2 UNL 1 3.779 0.348 2.270 1.00 0.00 C HETATM 4 S1 UNL 1 2.821 1.427 1.165 1.00 0.00 S HETATM 5 S2 UNL 1 2.690 0.600 -0.786 1.00 0.00 S HETATM 6 C3 UNL 1 1.261 -0.460 -0.982 1.00 0.00 C HETATM 7 C4 UNL 1 -0.025 0.323 -0.891 1.00 0.00 C HETATM 8 N2 UNL 1 -1.154 -0.612 -1.047 1.00 0.00 N HETATM 9 C5 UNL 1 -2.138 -0.776 -0.044 1.00 0.00 C HETATM 10 O1 UNL 1 -2.086 -0.114 1.046 1.00 0.00 O HETATM 11 C6 UNL 1 -3.239 -1.729 -0.270 1.00 0.00 C HETATM 12 C7 UNL 1 -4.213 -1.804 0.867 1.00 0.00 C HETATM 13 C8 UNL 1 -5.273 -2.831 0.461 1.00 0.00 C HETATM 14 N3 UNL 1 -5.915 -2.386 -0.750 1.00 0.00 N HETATM 15 C9 UNL 1 -6.255 -2.972 1.562 1.00 0.00 C HETATM 16 O2 UNL 1 -7.461 -2.716 1.321 1.00 0.00 O HETATM 17 O3 UNL 1 -5.875 -3.373 2.832 1.00 0.00 O HETATM 18 C10 UNL 1 -0.070 1.331 -1.963 1.00 0.00 C HETATM 19 O4 UNL 1 -0.943 1.151 -2.881 1.00 0.00 O HETATM 20 N4 UNL 1 0.778 2.442 -2.009 1.00 0.00 N HETATM 21 C11 UNL 1 0.667 3.391 -3.116 1.00 0.00 C HETATM 22 C12 UNL 1 1.656 4.478 -2.962 1.00 0.00 C HETATM 23 O5 UNL 1 2.425 4.468 -1.968 1.00 0.00 O HETATM 24 O6 UNL 1 1.773 5.510 -3.868 1.00 0.00 O HETATM 25 C13 UNL 1 5.912 -0.625 2.819 1.00 0.00 C HETATM 26 O7 UNL 1 6.881 -0.151 3.474 1.00 0.00 O HETATM 27 O8 UNL 1 5.513 -1.945 3.020 1.00 0.00 O HETATM 28 H1 UNL 1 5.373 2.266 2.424 1.00 0.00 H HETATM 29 H2 UNL 1 6.873 1.475 2.025 1.00 0.00 H HETATM 30 H3 UNL 1 5.265 -0.240 0.859 1.00 0.00 H HETATM 31 H4 UNL 1 3.353 -0.683 2.147 1.00 0.00 H HETATM 32 H5 UNL 1 3.663 0.633 3.321 1.00 0.00 H HETATM 33 H6 UNL 1 1.332 -0.988 -1.953 1.00 0.00 H HETATM 34 H7 UNL 1 1.284 -1.213 -0.147 1.00 0.00 H HETATM 35 H8 UNL 1 -0.106 0.799 0.088 1.00 0.00 H HETATM 36 H9 UNL 1 -1.193 -1.149 -1.933 1.00 0.00 H HETATM 37 H10 UNL 1 -2.865 -2.767 -0.451 1.00 0.00 H HETATM 38 H11 UNL 1 -3.768 -1.395 -1.193 1.00 0.00 H HETATM 39 H12 UNL 1 -4.695 -0.835 1.087 1.00 0.00 H HETATM 40 H13 UNL 1 -3.674 -2.149 1.763 1.00 0.00 H HETATM 41 H14 UNL 1 -4.788 -3.811 0.262 1.00 0.00 H HETATM 42 H15 UNL 1 -5.846 -1.366 -0.893 1.00 0.00 H HETATM 43 H16 UNL 1 -5.545 -2.938 -1.571 1.00 0.00 H HETATM 44 H17 UNL 1 -4.914 -3.679 3.002 1.00 0.00 H HETATM 45 H18 UNL 1 1.482 2.642 -1.285 1.00 0.00 H HETATM 46 H19 UNL 1 -0.368 3.831 -3.124 1.00 0.00 H HETATM 47 H20 UNL 1 0.883 2.829 -4.051 1.00 0.00 H HETATM 48 H21 UNL 1 1.028 6.179 -3.986 1.00 0.00 H HETATM 49 H22 UNL 1 4.640 -2.227 2.595 1.00 0.00 H CONECT 1 2 28 29 CONECT 2 3 25 30 CONECT 3 4 31 32 CONECT 4 5 CONECT 5 6 CONECT 6 7 33 34 CONECT 7 8 18 35 CONECT 8 9 36 CONECT 9 10 10 11 CONECT 11 12 37 38 CONECT 12 13 39 40 CONECT 13 14 15 41 CONECT 14 42 43 CONECT 15 16 16 17 CONECT 17 44 CONECT 18 19 19 20 CONECT 20 21 45 CONECT 21 22 46 47 CONECT 22 23 23 24 CONECT 24 48 CONECT 25 26 26 27 CONECT 27 49 END